1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride

C12H13ClN2O2S — CID 60912373

IUPAC1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCCc2ccccc2)c1
InChIInChI=1S/C12H13ClN2O2S/c13-18(16,17)12-9-14-15(10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyQWKRCMXIQRRIIM-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.44
Rot. Bonds5

About 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride

1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 60912373) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID60912373
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(CCCc2ccccc2)c1
InChIInChI=1S/C12H13ClN2O2S/c13-18(16,17)12-9-14-15(10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyQWKRCMXIQRRIIM-UHFFFAOYSA-N
XLogP2.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
4-(1-chloroethyl)-1-(3-phenylpropyl)pyrazole
CID 62732024
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
4-ethenyl-1-(3-phenylpropyl)pyrazole
CID 122240918
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
4-(2,2-dimethylpropyl)-1-(3-phenylpropyl)pyrazole
CID 59479881
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626
1-(4-cyano-4-methylpentyl)pyrazole-4-sulfonyl chloride
CID 82914187
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride (CID 60912373) is 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(CCCc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is QWKRCMXIQRRIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-18(16,17)12-9-14-15(10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride?
1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 284.77 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 60912373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).